data_20200514liyuying-2
_audit_creation_date               2020-05-20
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C11 H14 F0.5 N1.5 O1.5)'
_chemical_formula_sum              'C22 H28 F N3 O3'
_chemical_formula_weight           401.47
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.3699(4)
_cell_length_b                     14.9791(12)
_cell_length_c                     19.1656(10)
_cell_angle_alpha                  98.720(5)
_cell_angle_beta                   91.320(4)
_cell_angle_gamma                  91.642(6)
_cell_volume                       2089.7(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4543
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        69.9490
_cell_measurement_theta_min        4.0590
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.751
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88485
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_density_diffrn      1.276
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               856
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0346
_diffrn_reflns_av_unetI/netI       0.0440
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              15063
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.976
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           70.342
_diffrn_reflns_theta_min           4.062
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2137
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -111.00 -17.00   1.00    4.00    --  -40.81 -57.00-150.00   94
  2  ω    -90.00  -4.00   1.00    4.00    --  -40.81 125.00  90.00   86
  3  ω    -69.00  32.00   1.00    4.00    --  -40.81  57.00   0.00  101
  4  ω      2.00  35.00   1.00    4.00    --   40.81 -99.00  90.00   33
  5  ω     74.00 128.00   1.00   18.00    --   98.72 -61.00-180.00   54
  6  ω    103.00 167.00   1.00   18.00    --   98.72 125.00-120.00   64
  7  ω     23.00 130.00   1.00   18.00    --   98.72 -77.00 -30.00  107
  8  ω     31.00  57.00   1.00   18.00    --   98.72-125.00   0.00   26
  9  ω     27.00 125.00   1.00   18.00    --   98.72 -30.00 -60.00   98
 10  ω     73.00 113.00   1.00   18.00    --   98.72-125.00   0.00   40
 11  ω     70.00 175.00   1.00   18.00    --   98.72  30.00 -60.00  105
 12  ω     88.00 118.00   1.00   18.00    --   98.72-125.00 120.00   30
 13  ω    125.00 152.00   1.00   18.00    --   98.72 125.00-150.00   27
 14  ω     60.00 120.00   1.00   18.00    --   98.72 -45.00 120.00   60
 15  ω     26.00 110.00   1.00   18.00    --   98.72 -95.00-180.00   84
 16  ω     11.00 128.00   1.00   18.00    --   98.72   0.00 120.00  117
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0374608000
_diffrn_orient_matrix_UB_12        0.0990555000
_diffrn_orient_matrix_UB_13        -0.0096033000
_diffrn_orient_matrix_UB_21        -0.1570158000
_diffrn_orient_matrix_UB_22        -0.0073084000
_diffrn_orient_matrix_UB_23        -0.0552462000
_diffrn_orient_matrix_UB_31        -0.1330701000
_diffrn_orient_matrix_UB_32        0.0311844000
_diffrn_orient_matrix_UB_33        0.0589404000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5834
_reflns_number_total               7767
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       64.99
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.783
_refine_diff_density_min           -0.432
_refine_diff_density_rms           0.122
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.092
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       527
_refine_ls_number_reflns           7767
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1207
_refine_ls_R_factor_gt             0.1048
_refine_ls_restrained_S_all        1.092
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1845P)²+2.7010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3225
_refine_ls_wR_factor_ref           0.3383
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00E,H00F), C00V(H00A,H00B), C00Y(H00C,H00D), C017(H01O,H01P), C01B(H01R,
 H01S), C01C(H01A,H01B), C01D(H01T,H01U), C01E(H01C,H01D), C01F(H01E,H01F),
 C01G(H01G,H01H), C01H(H01V,H01W), C01J(H01X,H01Y)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01Q)
2.c Idealised Me refined as rotating group:
 C01I(H01I,H01J,H01K), C01K(H01Z,H,HA), C01L(H01L,H01M,H01N), C01M(H01,HB,HC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O001 O -0.0414(4) 0.44866(18) 0.09394(13) 0.0380(6) Uani 1 1 d . . . . .
 O002 O 0.4649(4) 1.04443(18) 0.40121(14) 0.0405(6) Uani 1 1 d . . . . .
 F003 F 0.5454(4) 0.53411(19) 0.07954(15) 0.0646(8) Uani 1 1 d . . . . .
 F004 F 0.0651(4) 0.95894(19) 0.42351(15) 0.0638(8) Uani 1 1 d . . . . .
 O005 O 0.0170(4) 0.78515(18) 0.34257(14) 0.0436(7) Uani 1 1 d . . . . .
 O006 O 0.0607(4) 0.58264(19) 0.21495(15) 0.0439(7) Uani 1 1 d . . . . .
 O007 O 0.5651(4) 0.91312(19) 0.28259(16) 0.0454(7) Uani 1 1 d . . . . .
 O008 O 0.5173(4) 0.70966(19) 0.15441(15) 0.0479(7) Uani 1 1 d . . . . .
 N009 N 0.0426(5) -0.3655(2) -0.38735(17) 0.0426(8) Uani 1 1 d . . . . .
 N00A N -0.0084(5) -0.0010(2) -0.16220(19) 0.0456(8) Uani 1 1 d . . . . .
 N00B N 0.5338(5) 1.8593(2) 0.88579(18) 0.0449(8) Uani 1 1 d . . . . .
 N00C N 0.0134(5) 0.0904(2) -0.13280(19) 0.0451(8) Uani 1 1 d . . . . .
 N00D N 0.4897(5) 1.4953(3) 0.65745(19) 0.0486(8) Uani 1 1 d . . . . .
 N00E N 0.5138(5) 1.4049(2) 0.6280(2) 0.0481(8) Uani 1 1 d . . . . .
 C00F C 0.0468(5) -0.2818(3) -0.34725(19) 0.0355(8) Uani 1 1 d . . . . .
 C00G C 0.0505(5) -0.1069(3) -0.2649(2) 0.0364(8) Uani 1 1 d . . . . .
 C00H C 0.4611(5) 1.7583(3) 0.7762(2) 0.0404(9) Uani 1 1 d . . . . .
 H00H H 0.4026 1.8042 0.7579 0.048 Uiso 1 1 calc R U . . .
 C00I C 0.4564(5) 1.1285(3) 0.4379(2) 0.0368(8) Uani 1 1 d . . . . .
 C00J C -0.0319(5) -0.1818(3) -0.2410(2) 0.0390(8) Uani 1 1 d . . . . .
 H00J H -0.0858 -0.1741 -0.1972 0.047 Uiso 1 1 calc R U . . .
 C00K C -0.0435(5) 0.1940(3) -0.0277(2) 0.0378(8) Uani 1 1 d . . . . .
 C00L C -0.0464(5) 0.3637(3) 0.05726(19) 0.0359(8) Uani 1 1 d . . . . .
 C00M C 0.1295(5) -0.2062(3) -0.3711(2) 0.0378(8) Uani 1 1 d . . . . .
 H00M H 0.1841 -0.2135 -0.4148 0.045 Uiso 1 1 calc R U . . .
 C00N C 0.5437(5) 1.7770(3) 0.8448(2) 0.0374(8) Uani 1 1 d . . . . .
 C00O C 0.3849(5) 0.9298(3) 0.3034(2) 0.0427(9) Uani 1 1 d . . . . .
 H00E H 0.3515 0.8920 0.3382 0.051 Uiso 1 1 calc R U . . .
 H00F H 0.3024 0.9150 0.2629 0.051 Uiso 1 1 calc R U . . .
 C00P C 0.6319(5) 1.7046(3) 0.8691(2) 0.0409(9) Uani 1 1 d . . . . .
 H00P H 0.6887 1.7138 0.9136 0.049 Uiso 1 1 calc R U . . .
 C00Q C -0.0348(5) -0.2661(3) -0.2806(2) 0.0386(8) Uani 1 1 d . . . . .
 H00Q H -0.0918 -0.3140 -0.2633 0.046 Uiso 1 1 calc R U . . .
 C00R C 0.0390(5) 0.3535(3) -0.00807(19) 0.0371(8) Uani 1 1 d . . . . .
 H00R H 0.0950 0.4032 -0.0233 0.045 Uiso 1 1 calc R U . . .
 C00S C 0.0401(5) 0.2704(3) -0.0494(2) 0.0379(8) Uani 1 1 d . . . . .
 H00S H 0.0971 0.2645 -0.0926 0.046 Uiso 1 1 calc R U . . .
 C00T C -0.1291(5) 0.2887(3) 0.0801(2) 0.0397(8) Uani 1 1 d . . . . .
 H00T H -0.1861 0.2947 0.1232 0.048 Uiso 1 1 calc R U . . .
 C00U C 0.5531(5) 1.6030(3) 0.7611(2) 0.0393(8) Uani 1 1 d . . . . .
 C00V C -0.1201(5) 0.5591(3) 0.1908(2) 0.0411(9) Uani 1 1 d . . . . .
 H00A H -0.1554 0.5956 0.1554 0.049 Uiso 1 1 calc R U . . .
 H00B H -0.2018 0.5707 0.2299 0.049 Uiso 1 1 calc R U . . .
 C00W C 0.4652(5) 1.6748(3) 0.7364(2) 0.0408(9) Uani 1 1 d . . . . .
 H00W H 0.4086 1.6650 0.6919 0.049 Uiso 1 1 calc R U . . .
 C00X C 0.5426(5) 1.2262(3) 0.5461(2) 0.0413(9) Uani 1 1 d . . . . .
 H00X H 0.6012 1.2348 0.5902 0.050 Uiso 1 1 calc R U . . .
 C00Y C -0.1335(5) 0.4613(3) 0.15985(19) 0.0386(8) Uani 1 1 d . . . . .
 H00C H -0.0783 0.4253 0.1921 0.046 Uiso 1 1 calc R U . . .
 H00D H -0.2600 0.4419 0.1521 0.046 Uiso 1 1 calc R U . . .
 C00Z C 0.3695(5) 1.2000(3) 0.4133(2) 0.0408(9) Uani 1 1 d . . . . .
 H00Z H 0.3113 1.1914 0.3691 0.049 Uiso 1 1 calc R U . . .
 C010 C 0.0554(5) -0.0174(3) -0.2244(2) 0.0407(9) Uani 1 1 d . . . . .
 H010 H 0.1067 0.0302 -0.2441 0.049 Uiso 1 1 calc R U . . .
 C011 C 0.4552(5) 1.2987(3) 0.5224(2) 0.0413(9) Uani 1 1 d . . . . .
 C012 C 0.1307(5) -0.1222(3) -0.3310(2) 0.0392(8) Uani 1 1 d . . . . .
 H012 H 0.1865 -0.0738 -0.3482 0.047 Uiso 1 1 calc R U . . .
 C013 C -0.1253(5) 0.2058(3) 0.0379(2) 0.0414(9) Uani 1 1 d . . . . .
 H013 H -0.1791 0.1558 0.0537 0.050 Uiso 1 1 calc R U . . .
 C014 C 0.3710(5) 1.2832(3) 0.4553(2) 0.0437(9) Uani 1 1 d . . . . .
 H014 H 0.3143 1.3306 0.4385 0.052 Uiso 1 1 calc R U . . .
 C015 C 0.5424(5) 1.1429(3) 0.5049(2) 0.0406(9) Uani 1 1 d . . . . .
 H015 H 0.5998 1.0954 0.5215 0.049 Uiso 1 1 calc R U . . .
 C016 C -0.0488(5) 0.1053(3) -0.0702(2) 0.0425(9) Uani 1 1 d . . . . .
 H016 H -0.0996 0.0570 -0.0514 0.051 Uiso 1 1 calc R U . . .
 C017 C 0.3702(5) 1.0273(3) 0.33412(19) 0.0409(9) Uani 1 1 d . . . . .
 H01O H 0.4223 1.0652 0.3024 0.049 Uiso 1 1 calc R U . . .
 H01P H 0.2435 1.0418 0.3400 0.049 Uiso 1 1 calc R U . . .
 C018 C 0.6357(5) 1.6213(3) 0.8288(2) 0.0416(9) Uani 1 1 d . . . . .
 H018 H 0.6948 1.5753 0.8466 0.050 Uiso 1 1 calc R U . . .
 C019 C 0.4498(5) 1.3872(3) 0.5649(2) 0.0447(9) Uani 1 1 d . . . . .
 H019 H 0.3969 1.4334 0.5451 0.054 Uiso 1 1 calc R U . . .
 C01A C 0.5574(5) 1.5141(3) 0.7204(2) 0.0440(9) Uani 1 1 d . . . . .
 H01Q H 0.6115 1.4684 0.7405 0.053 Uiso 1 1 calc R U . . .
 C01B C 0.4536(6) 0.6837(3) 0.0837(2) 0.0452(9) Uani 1 1 d . . . . .
 H01R H 0.5494 0.6935 0.0516 0.054 Uiso 1 1 calc R U . . .
 H01S H 0.3520 0.7201 0.0740 0.054 Uiso 1 1 calc R U . . .
 C01C C 0.0217(6) 0.6904(3) 0.3212(2) 0.0451(9) Uani 1 1 d . . . . .
 H01A H -0.0981 0.6628 0.3240 0.054 Uiso 1 1 calc R U . . .
 H01B H 0.1051 0.6640 0.3515 0.054 Uiso 1 1 calc R U . . .
 C01D C 0.3958(6) 0.5867(3) 0.0729(2) 0.0489(10) Uani 1 1 d . . . . .
 H01T H 0.3070 0.5761 0.1075 0.059 Uiso 1 1 calc R U . . .
 H01U H 0.3398 0.5702 0.0262 0.059 Uiso 1 1 calc R U . . .
 C01E C -0.0913(6) 0.9054(3) 0.4246(2) 0.0492(10) Uani 1 1 d . . . . .
 H01C H -0.1770 0.9179 0.3884 0.059 Uiso 1 1 calc R U . . .
 H01D H -0.1475 0.9195 0.4701 0.059 Uiso 1 1 calc R U . . .
 C01F C 0.0839(6) 0.6749(3) 0.2459(2) 0.0468(10) Uani 1 1 d . . . . .
 H01E H 0.0152 0.7121 0.2183 0.056 Uiso 1 1 calc R U . . .
 H01F H 0.2111 0.6931 0.2451 0.056 Uiso 1 1 calc R U . . .
 C01G C -0.0458(6) 0.8083(3) 0.4119(2) 0.0464(10) Uani 1 1 d . . . . .
 H01G H 0.0474 0.7969 0.4458 0.056 Uiso 1 1 calc R U . . .
 H01H H -0.1526 0.7713 0.4182 0.056 Uiso 1 1 calc R U . . .
 C01H C 0.5881(6) 0.8217(3) 0.2518(2) 0.0473(10) Uani 1 1 d . . . . .
 H01V H 0.5195 0.7822 0.2779 0.057 Uiso 1 1 calc R U . . .
 H01W H 0.7152 0.8075 0.2553 0.057 Uiso 1 1 calc R U . . .
 C01I C -0.0083(7) -0.4456(3) -0.3578(2) 0.0560(11) Uani 1 1 d . . . . .
 H01I H 0.0773 -0.4534 -0.3208 0.084 Uiso 1 1 calc R U . . .
 H01J H -0.0085 -0.4974 -0.3940 0.084 Uiso 1 1 calc R U . . .
 H01K H -0.1274 -0.4391 -0.3388 0.084 Uiso 1 1 calc R U . . .
 C01J C 0.5256(6) 0.8043(3) 0.1752(2) 0.0476(10) Uani 1 1 d . . . . .
 H01X H 0.4070 0.8292 0.1697 0.057 Uiso 1 1 calc R U . . .
 H01Y H 0.6105 0.8323 0.1465 0.057 Uiso 1 1 calc R U . . .
 C01K C 0.6306(7) 1.8775(3) 0.9535(2) 0.0568(12) Uani 1 1 d . . . . .
 H01Z H 0.5907 1.8346 0.9829 0.085 Uiso 1 1 calc R U . . .
 H H 0.6064 1.9375 0.9760 0.085 Uiso 1 1 calc R U . . .
 HA H 0.7586 1.8723 0.9464 0.085 Uiso 1 1 calc R U . . .
 C01L C 0.1351(7) -0.3803(3) -0.4534(2) 0.0537(11) Uani 1 1 d . . . . .
 H01L H 0.0824 -0.3442 -0.4854 0.081 Uiso 1 1 calc R U . . .
 H01M H 0.1229 -0.4430 -0.4734 0.081 Uiso 1 1 calc R U . . .
 H01N H 0.2614 -0.3636 -0.4453 0.081 Uiso 1 1 calc R U . . .
 C01M C 0.4876(7) 1.9391(3) 0.8557(2) 0.0564(12) Uani 1 1 d . . . . .
 H01 H 0.5842 1.9547 0.8265 0.085 Uiso 1 1 calc R U . . .
 HB H 0.4706 1.9885 0.8929 0.085 Uiso 1 1 calc R U . . .
 HC H 0.3776 1.9271 0.8276 0.085 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C00L 1.356(5) . ?
 O001 C00Y 1.437(4) . ?
 O002 C00I 1.350(5) . ?
 O002 C017 1.433(4) . ?
 F003 C01D 1.388(5) . ?
 F004 C01E 1.387(5) . ?
 O005 C01C 1.418(5) . ?
 O005 C01G 1.414(5) . ?
 O006 C00V 1.417(5) . ?
 O006 C01F 1.422(5) . ?
 O007 C00O 1.414(5) . ?
 O007 C01H 1.423(5) . ?
 O008 C01B 1.417(5) . ?
 O008 C01J 1.413(5) . ?
 N009 C00F 1.367(5) . ?
 N009 C01I 1.446(5) . ?
 N009 C01L 1.442(5) . ?
 N00A N00C 1.402(5) . ?
 N00A C010 1.283(5) . ?
 N00B C00N 1.363(5) . ?
 N00B C01K 1.451(5) . ?
 N00B C01M 1.450(5) . ?
 N00C C016 1.284(6) . ?
 N00D N00E 1.405(5) . ?
 N00D C01A 1.282(6) . ?
 N00E C019 1.276(6) . ?
 C00F C00M 1.412(5) . ?
 C00F C00Q 1.415(5) . ?
 C00G C00J 1.403(5) . ?
 C00G C010 1.443(6) . ?
 C00G C012 1.400(5) . ?
 C00H H00H 0.9300 . ?
 C00H C00N 1.422(5) . ?
 C00H C00W 1.364(6) . ?
 C00I C00Z 1.399(5) . ?
 C00I C015 1.403(5) . ?
 C00J H00J 0.9300 . ?
 C00J C00Q 1.370(6) . ?
 C00K C00S 1.406(5) . ?
 C00K C013 1.397(6) . ?
 C00K C016 1.448(6) . ?
 C00L C00R 1.404(5) . ?
 C00L C00T 1.395(5) . ?
 C00M H00M 0.9300 . ?
 C00M C012 1.372(6) . ?
 C00N C00P 1.413(5) . ?
 C00O H00E 0.9700 . ?
 C00O H00F 0.9700 . ?
 C00O C017 1.498(6) . ?
 C00P H00P 0.9300 . ?
 C00P C018 1.365(6) . ?
 C00Q H00Q 0.9300 . ?
 C00R H00R 0.9300 . ?
 C00R C00S 1.371(6) . ?
 C00S H00S 0.9300 . ?
 C00T H00T 0.9300 . ?
 C00T C013 1.377(6) . ?
 C00U C00W 1.408(5) . ?
 C00U C018 1.404(6) . ?
 C00U C01A 1.440(6) . ?
 C00V H00A 0.9700 . ?
 C00V H00B 0.9700 . ?
 C00V C00Y 1.495(6) . ?
 C00W H00W 0.9300 . ?
 C00X H00X 0.9300 . ?
 C00X C011 1.405(5) . ?
 C00X C015 1.372(6) . ?
 C00Y H00C 0.9700 . ?
 C00Y H00D 0.9700 . ?
 C00Z H00Z 0.9300 . ?
 C00Z C014 1.377(6) . ?
 C010 H010 0.9300 . ?
 C011 C014 1.399(6) . ?
 C011 C019 1.449(6) . ?
 C012 H012 0.9300 . ?
 C013 H013 0.9300 . ?
 C014 H014 0.9300 . ?
 C015 H015 0.9300 . ?
 C016 H016 0.9300 . ?
 C017 H01O 0.9700 . ?
 C017 H01P 0.9700 . ?
 C018 H018 0.9300 . ?
 C019 H019 0.9300 . ?
 C01A H01Q 0.9300 . ?
 C01B H01R 0.9700 . ?
 C01B H01S 0.9700 . ?
 C01B C01D 1.484(6) . ?
 C01C H01A 0.9700 . ?
 C01C H01B 0.9700 . ?
 C01C C01F 1.509(6) . ?
 C01D H01T 0.9700 . ?
 C01D H01U 0.9700 . ?
 C01E H01C 0.9700 . ?
 C01E H01D 0.9700 . ?
 C01E C01G 1.488(6) . ?
 C01F H01E 0.9700 . ?
 C01F H01F 0.9700 . ?
 C01G H01G 0.9700 . ?
 C01G H01H 0.9700 . ?
 C01H H01V 0.9700 . ?
 C01H H01W 0.9700 . ?
 C01H C01J 1.510(6) . ?
 C01I H01I 0.9600 . ?
 C01I H01J 0.9600 . ?
 C01I H01K 0.9600 . ?
 C01J H01X 0.9700 . ?
 C01J H01Y 0.9700 . ?
 C01K H01Z 0.9600 . ?
 C01K H 0.9600 . ?
 C01K HA 0.9600 . ?
 C01L H01L 0.9600 . ?
 C01L H01M 0.9600 . ?
 C01L H01N 0.9600 . ?
 C01M H01 0.9600 . ?
 C01M HB 0.9600 . ?
 C01M HC 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C00L O001 C00Y 116.6(3) . . ?
 C00I O002 C017 116.9(3) . . ?
 C01G O005 C01C 112.6(3) . . ?
 C00V O006 C01F 113.0(3) . . ?
 C00O O007 C01H 112.5(3) . . ?
 C01J O008 C01B 113.0(3) . . ?
 C00F N009 C01I 121.3(3) . . ?
 C00F N009 C01L 120.4(3) . . ?
 C01L N009 C01I 116.1(4) . . ?
 C010 N00A N00C 112.3(3) . . ?
 C00N N00B C01K 120.1(3) . . ?
 C00N N00B C01M 121.4(3) . . ?
 C01M N00B C01K 114.8(4) . . ?
 C016 N00C N00A 111.5(3) . . ?
 C01A N00D N00E 112.2(4) . . ?
 C019 N00E N00D 111.9(3) . . ?
 N009 C00F C00M 121.5(3) . . ?
 N009 C00F C00Q 121.8(3) . . ?
 C00M C00F C00Q 116.7(4) . . ?
 C00J C00G C010 122.8(4) . . ?
 C012 C00G C00J 117.0(4) . . ?
 C012 C00G C010 120.2(3) . . ?
 C00N C00H H00H 119.1 . . ?
 C00W C00H H00H 119.1 . . ?
 C00W C00H C00N 121.8(3) . . ?
 O002 C00I C00Z 124.4(3) . . ?
 O002 C00I C015 116.1(3) . . ?
 C00Z C00I C015 119.4(4) . . ?
 C00G C00J H00J 119.2 . . ?
 C00Q C00J C00G 121.6(4) . . ?
 C00Q C00J H00J 119.2 . . ?
 C00S C00K C016 123.1(4) . . ?
 C013 C00K C00S 117.5(4) . . ?
 C013 C00K C016 119.4(3) . . ?
 O001 C00L C00R 115.7(3) . . ?
 O001 C00L C00T 124.7(3) . . ?
 C00T C00L C00R 119.6(4) . . ?
 C00F C00M H00M 119.5 . . ?
 C012 C00M C00F 121.1(3) . . ?
 C012 C00M H00M 119.5 . . ?
 N00B C00N C00H 122.0(3) . . ?
 N00B C00N C00P 121.7(3) . . ?
 C00P C00N C00H 116.3(4) . . ?
 O007 C00O H00E 109.8 . . ?
 O007 C00O H00F 109.8 . . ?
 O007 C00O C017 109.6(3) . . ?
 H00E C00O H00F 108.2 . . ?
 C017 C00O H00E 109.8 . . ?
 C017 C00O H00F 109.8 . . ?
 C00N C00P H00P 119.3 . . ?
 C018 C00P C00N 121.4(4) . . ?
 C018 C00P H00P 119.3 . . ?
 C00F C00Q H00Q 119.2 . . ?
 C00J C00Q C00F 121.6(3) . . ?
 C00J C00Q H00Q 119.2 . . ?
 C00L C00R H00R 119.9 . . ?
 C00S C00R C00L 120.2(3) . . ?
 C00S C00R H00R 119.9 . . ?
 C00K C00S H00S 119.4 . . ?
 C00R C00S C00K 121.2(3) . . ?
 C00R C00S H00S 119.4 . . ?
 C00L C00T H00T 120.4 . . ?
 C013 C00T C00L 119.2(4) . . ?
 C013 C00T H00T 120.4 . . ?
 C00W C00U C01A 122.4(4) . . ?
 C018 C00U C00W 116.9(4) . . ?
 C018 C00U C01A 120.7(3) . . ?
 O006 C00V H00A 109.7 . . ?
 O006 C00V H00B 109.7 . . ?
 O006 C00V C00Y 109.7(3) . . ?
 H00A C00V H00B 108.2 . . ?
 C00Y C00V H00A 109.7 . . ?
 C00Y C00V H00B 109.7 . . ?
 C00H C00W C00U 121.5(4) . . ?
 C00H C00W H00W 119.3 . . ?
 C00U C00W H00W 119.3 . . ?
 C011 C00X H00X 119.6 . . ?
 C015 C00X H00X 119.6 . . ?
 C015 C00X C011 120.8(4) . . ?
 O001 C00Y C00V 108.9(3) . . ?
 O001 C00Y H00C 109.9 . . ?
 O001 C00Y H00D 109.9 . . ?
 C00V C00Y H00C 109.9 . . ?
 C00V C00Y H00D 109.9 . . ?
 H00C C00Y H00D 108.3 . . ?
 C00I C00Z H00Z 120.4 . . ?
 C014 C00Z C00I 119.2(4) . . ?
 C014 C00Z H00Z 120.4 . . ?
 N00A C010 C00G 122.4(4) . . ?
 N00A C010 H010 118.8 . . ?
 C00G C010 H010 118.8 . . ?
 C00X C011 C019 122.4(4) . . ?
 C014 C011 C00X 117.8(4) . . ?
 C014 C011 C019 119.8(4) . . ?
 C00G C012 H012 118.9 . . ?
 C00M C012 C00G 122.1(3) . . ?
 C00M C012 H012 118.9 . . ?
 C00K C013 H013 118.9 . . ?
 C00T C013 C00K 122.3(4) . . ?
 C00T C013 H013 118.9 . . ?
 C00Z C014 C011 122.2(3) . . ?
 C00Z C014 H014 118.9 . . ?
 C011 C014 H014 118.9 . . ?
 C00I C015 H015 119.7 . . ?
 C00X C015 C00I 120.6(3) . . ?
 C00X C015 H015 119.7 . . ?
 N00C C016 C00K 123.0(4) . . ?
 N00C C016 H016 118.5 . . ?
 C00K C016 H016 118.5 . . ?
 O002 C017 C00O 109.4(3) . . ?
 O002 C017 H01O 109.8 . . ?
 O002 C017 H01P 109.8 . . ?
 C00O C017 H01O 109.8 . . ?
 C00O C017 H01P 109.8 . . ?
 H01O C017 H01P 108.2 . . ?
 C00P C018 C00U 122.1(3) . . ?
 C00P C018 H018 118.9 . . ?
 C00U C018 H018 118.9 . . ?
 N00E C019 C011 123.3(4) . . ?
 N00E C019 H019 118.3 . . ?
 C011 C019 H019 118.3 . . ?
 N00D C01A C00U 122.7(4) . . ?
 N00D C01A H01Q 118.7 . . ?
 C00U C01A H01Q 118.7 . . ?
 O008 C01B H01R 109.8 . . ?
 O008 C01B H01S 109.8 . . ?
 O008 C01B C01D 109.4(3) . . ?
 H01R C01B H01S 108.3 . . ?
 C01D C01B H01R 109.8 . . ?
 C01D C01B H01S 109.8 . . ?
 O005 C01C H01A 110.2 . . ?
 O005 C01C H01B 110.2 . . ?
 O005 C01C C01F 107.3(3) . . ?
 H01A C01C H01B 108.5 . . ?
 C01F C01C H01A 110.2 . . ?
 C01F C01C H01B 110.2 . . ?
 F003 C01D C01B 109.7(4) . . ?
 F003 C01D H01T 109.7 . . ?
 F003 C01D H01U 109.7 . . ?
 C01B C01D H01T 109.7 . . ?
 C01B C01D H01U 109.7 . . ?
 H01T C01D H01U 108.2 . . ?
 F004 C01E H01C 109.7 . . ?
 F004 C01E H01D 109.7 . . ?
 F004 C01E C01G 109.9(3) . . ?
 H01C C01E H01D 108.2 . . ?
 C01G C01E H01C 109.7 . . ?
 C01G C01E H01D 109.7 . . ?
 O006 C01F C01C 111.7(3) . . ?
 O006 C01F H01E 109.3 . . ?
 O006 C01F H01F 109.3 . . ?
 C01C C01F H01E 109.3 . . ?
 C01C C01F H01F 109.3 . . ?
 H01E C01F H01F 107.9 . . ?
 O005 C01G C01E 109.8(3) . . ?
 O005 C01G H01G 109.7 . . ?
 O005 C01G H01H 109.7 . . ?
 C01E C01G H01G 109.7 . . ?
 C01E C01G H01H 109.7 . . ?
 H01G C01G H01H 108.2 . . ?
 O007 C01H H01V 109.2 . . ?
 O007 C01H H01W 109.2 . . ?
 O007 C01H C01J 111.8(3) . . ?
 H01V C01H H01W 107.9 . . ?
 C01J C01H H01V 109.2 . . ?
 C01J C01H H01W 109.2 . . ?
 N009 C01I H01I 109.5 . . ?
 N009 C01I H01J 109.5 . . ?
 N009 C01I H01K 109.5 . . ?
 H01I C01I H01J 109.5 . . ?
 H01I C01I H01K 109.5 . . ?
 H01J C01I H01K 109.5 . . ?
 O008 C01J C01H 107.1(3) . . ?
 O008 C01J H01X 110.3 . . ?
 O008 C01J H01Y 110.3 . . ?
 C01H C01J H01X 110.3 . . ?
 C01H C01J H01Y 110.3 . . ?
 H01X C01J H01Y 108.6 . . ?
 N00B C01K H01Z 109.5 . . ?
 N00B C01K H 109.5 . . ?
 N00B C01K HA 109.5 . . ?
 H01Z C01K H 109.5 . . ?
 H01Z C01K HA 109.5 . . ?
 H C01K HA 109.5 . . ?
 N009 C01L H01L 109.5 . . ?
 N009 C01L H01M 109.5 . . ?
 N009 C01L H01N 109.5 . . ?
 H01L C01L H01M 109.5 . . ?
 H01L C01L H01N 109.5 . . ?
 H01M C01L H01N 109.5 . . ?
 N00B C01M H01 109.5 . . ?
 N00B C01M HB 109.5 . . ?
 N00B C01M HC 109.5 . . ?
 H01 C01M HB 109.5 . . ?
 H01 C01M HC 109.5 . . ?
 HB C01M HC 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O001 C00L C00R C00S -179.4(3) . . . . ?
 O001 C00L C00T C013 179.9(3) . . . . ?
 O002 C00I C00Z C014 -179.5(3) . . . . ?
 O002 C00I C015 C00X 179.5(3) . . . . ?
 F004 C01E C01G O005 -65.9(5) . . . . ?
 O005 C01C C01F O006 -169.0(3) . . . . ?
 O006 C00V C00Y O001 -71.1(4) . . . . ?
 O007 C00O C017 O002 -70.5(4) . . . . ?
 O007 C01H C01J O008 -167.7(3) . . . . ?
 O008 C01B C01D F003 -65.6(4) . . . . ?
 N009 C00F C00M C012 179.0(3) . . . . ?
 N009 C00F C00Q C00J -179.3(3) . . . . ?
 N00A N00C C016 C00K 180.0(3) . . . . ?
 N00B C00N C00P C018 177.6(3) . . . . ?
 N00C N00A C010 C00G 179.2(3) . . . . ?
 N00D N00E C019 C011 -179.4(4) . . . . ?
 N00E N00D C01A C00U 178.7(3) . . . . ?
 C00F C00M C012 C00G -0.1(6) . . . . ?
 C00G C00J C00Q C00F 0.7(6) . . . . ?
 C00H C00N C00P C018 -0.5(5) . . . . ?
 C00I O002 C017 C00O -176.5(3) . . . . ?
 C00I C00Z C014 C011 -0.8(6) . . . . ?
 C00J C00G C010 N00A 3.2(6) . . . . ?
 C00J C00G C012 C00M 0.1(5) . . . . ?
 C00L O001 C00Y C00V -177.6(3) . . . . ?
 C00L C00R C00S C00K 0.0(5) . . . . ?
 C00L C00T C013 C00K -0.9(6) . . . . ?
 C00M C00F C00Q C00J -0.7(5) . . . . ?
 C00N C00H C00W C00U -0.6(6) . . . . ?
 C00N C00P C018 C00U 0.2(6) . . . . ?
 C00O O007 C01H C01J 80.9(4) . . . . ?
 C00Q C00F C00M C012 0.4(5) . . . . ?
 C00R C00L C00T C013 0.0(5) . . . . ?
 C00S C00K C013 C00T 1.3(6) . . . . ?
 C00S C00K C016 N00C -4.0(6) . . . . ?
 C00T C00L C00R C00S 0.4(5) . . . . ?
 C00V O006 C01F C01C 80.3(4) . . . . ?
 C00W C00H C00N N00B -177.4(3) . . . . ?
 C00W C00H C00N C00P 0.7(5) . . . . ?
 C00W C00U C018 C00P 0.0(6) . . . . ?
 C00W C00U C01A N00D 3.6(6) . . . . ?
 C00X C011 C014 C00Z 1.0(6) . . . . ?
 C00X C011 C019 N00E -4.2(6) . . . . ?
 C00Y O001 C00L C00R 177.9(3) . . . . ?
 C00Y O001 C00L C00T -1.9(5) . . . . ?
 C00Z C00I C015 C00X -0.4(6) . . . . ?
 C010 N00A N00C C016 -179.1(3) . . . . ?
 C010 C00G C00J C00Q 179.9(3) . . . . ?
 C010 C00G C012 C00M 179.8(3) . . . . ?
 C011 C00X C015 C00I 0.7(6) . . . . ?
 C012 C00G C00J C00Q -0.4(5) . . . . ?
 C012 C00G C010 N00A -176.5(4) . . . . ?
 C013 C00K C00S C00R -0.9(5) . . . . ?
 C013 C00K C016 N00C 175.6(4) . . . . ?
 C014 C011 C019 N00E 175.7(4) . . . . ?
 C015 C00I C00Z C014 0.4(6) . . . . ?
 C015 C00X C011 C014 -1.0(6) . . . . ?
 C015 C00X C011 C019 178.9(4) . . . . ?
 C016 C00K C00S C00R 178.8(3) . . . . ?
 C016 C00K C013 C00T -178.3(3) . . . . ?
 C017 O002 C00I C00Z -3.1(5) . . . . ?
 C017 O002 C00I C015 177.0(3) . . . . ?
 C018 C00U C00W C00H 0.2(6) . . . . ?
 C018 C00U C01A N00D -177.3(4) . . . . ?
 C019 C011 C014 C00Z -178.9(4) . . . . ?
 C01A N00D N00E C019 -178.5(4) . . . . ?
 C01A C00U C00W C00H 179.3(4) . . . . ?
 C01A C00U C018 C00P -179.1(3) . . . . ?
 C01B O008 C01J C01H 177.8(3) . . . . ?
 C01C O005 C01G C01E -165.9(3) . . . . ?
 C01F O006 C00V C00Y -179.4(3) . . . . ?
 C01G O005 C01C C01F 178.0(3) . . . . ?
 C01H O007 C00O C017 -179.1(3) . . . . ?
 C01I N009 C00F C00M 167.4(4) . . . . ?
 C01I N009 C00F C00Q -14.1(6) . . . . ?
 C01J O008 C01B C01D -162.9(3) . . . . ?
 C01K N00B C00N C00H -175.8(4) . . . . ?
 C01K N00B C00N C00P 6.3(6) . . . . ?
 C01L N009 C00F C00M 4.6(6) . . . . ?
 C01L N009 C00F C00Q -176.8(4) . . . . ?
 C01M N00B C00N C00H -18.5(6) . . . . ?
 C01M N00B C00N C00P 163.5(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.404
_oxdiff_exptl_absorpt_empirical_full_min  0.817
